Structure database (LMSD)

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LM IDLMST01010260
Common NameDHCEO
Systematic Name3β,5α-dihydroxycholest-7-en-6-one
Synonyms-
Exact Mass
416.3290 (neutral)    Calculate m/z:
FormulaC27H44O3
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCholesterol and derivatives [ST0101]
AbbrevST 27:2;O3
PubChem CID56940688
CHEBI ID186771
InChIKeyOGZFTYMLHGZVCH-GJQHYQARSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-23,28,30H,6-14,16H2,1-5H3/t18-,19+,21+,22+,23+,25-,26-,27+/m1/s1
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SMILES
C1[C@@]2(C)[C@](C(=O)C=C3[C@]2([H])CC[C@@]2([C@]([H])([C@@]([H])(CCCC(C)C)C)CC[C@@]32[H])C)(O)C[C@@H](O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings4Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
447.31Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP6.26Molar
Refractivity
121.93